2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]benzoic acid

C15H15NO4S — CID 82886705

IUPAC2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]benzoic acid
SMILESCOC(=O)Cc1ccc(CNc2ccccc2C(=O)O)s1
InChIInChI=1S/C15H15NO4S/c1-20-14(17)8-10-6-7-11(21-10)9-16-13-5-3-2-4-12(13)15(18)19/h2-7,16H,8-9H2,1H3,(H,18,19)
InChIKeyRLZQOMOAIIOFDZ-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.77
Rot. Bonds6

About 2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]benzoic acid

2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]benzoic acid (PubChem CID 82886705) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]benzoic acid
PubChem CID82886705
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]benzoic acid
SMILESCOC(=O)Cc1ccc(CNc2ccccc2C(=O)O)s1
InChIInChI=1S/C15H15NO4S/c1-20-14(17)8-10-6-7-11(21-10)9-16-13-5-3-2-4-12(13)15(18)19/h2-7,16H,8-9H2,1H3,(H,18,19)
InChIKeyRLZQOMOAIIOFDZ-UHFFFAOYSA-N
XLogP2.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(carboxymethyl)thiophen-2-yl]methylamino]benzoic acid
CID 82894049
methyl 2-[5-[(2-fluoroanilino)methyl]thiophen-2-yl]acetate
CID 82894694
methyl 2-[5-[[2-(dimethylamino)anilino]methyl]thiophen-2-yl]acetate
CID 82887111
methyl 2-[5-[(3-fluoro-2-methylanilino)methyl]thiophen-2-yl]acetate
CID 82894432
methyl 2-[5-[[(2-chloro-3-pyridinyl)amino]methyl]thiophen-2-yl]acetate
CID 82894273
methyl 2-[5-[(2-cyano-3-methylanilino)methyl]thiophen-2-yl]acetate
CID 107803587
2-[5-[(2-propan-2-ylanilino)methyl]thiophen-2-yl]acetic acid
CID 82894689
methyl 2-[5-[(phenylmethoxyamino)methyl]thiophen-2-yl]acetate
CID 82886296
methyl 2-[5-[(4-chloro-2-fluoroanilino)methyl]thiophen-2-yl]acetate
CID 82894934
2-[5-[(2-propoxyanilino)methyl]thiophen-2-yl]acetic acid
CID 82886738
methyl 2-[5-[(2,3,5-trifluoroanilino)methyl]thiophen-2-yl]acetate
CID 82887799
methyl 2-[5-[(2-chloro-4-iodoanilino)methyl]thiophen-2-yl]acetate
CID 82894492

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]benzoic acid?
The IUPAC name of 2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]benzoic acid (CID 82886705) is 2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]benzoic acid.
What is the SMILES notation for 2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]benzoic acid?
The canonical SMILES for 2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]benzoic acid is COC(=O)Cc1ccc(CNc2ccccc2C(=O)O)s1.
What is the InChIKey of 2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]benzoic acid?
The InChIKey is RLZQOMOAIIOFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-20-14(17)8-10-6-7-11(21-10)9-16-13-5-3-2-4-12(13)15(18)19/h2-7,16H,8-9H2,1H3,(H,18,19).
What are the key properties of 2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]benzoic acid?
2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]benzoic acid has a molecular weight of 305.36 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]benzoic acid is sourced from PubChem (CID 82886705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).